2-[5-(aminomethyl)-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine

C16H26N2O — CID 82246443

IUPAC2-[5-(aminomethyl)-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine
SMILESCc1ccc2c(c1)C(CN)(CCN(C)C)CCCO2
InChIInChI=1S/C16H26N2O/c1-13-5-6-15-14(11-13)16(12-17,7-4-10-19-15)8-9-18(2)3/h5-6,11H,4,7-10,12,17H2,1-3H3
InChIKeyIQKTZPHFKUFAIL-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.32
Rot. Bonds4

About 2-[5-(aminomethyl)-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine

2-[5-(aminomethyl)-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine (PubChem CID 82246443) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[5-(aminomethyl)-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine
PubChem CID82246443
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name2-[5-(aminomethyl)-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine
SMILESCc1ccc2c(c1)C(CN)(CCN(C)C)CCCO2
InChIInChI=1S/C16H26N2O/c1-13-5-6-15-14(11-13)16(12-17,7-4-10-19-15)8-9-18(2)3/h5-6,11H,4,7-10,12,17H2,1-3H3
InChIKeyIQKTZPHFKUFAIL-UHFFFAOYSA-N
XLogP2.32
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[5-(aminomethyl)-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine (CID 82246443) is 2-[5-(aminomethyl)-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[5-(aminomethyl)-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[5-(aminomethyl)-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine is Cc1ccc2c(c1)C(CN)(CCN(C)C)CCCO2.
What is the InChIKey of 2-[5-(aminomethyl)-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine?
The InChIKey is IQKTZPHFKUFAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-13-5-6-15-14(11-13)16(12-17,7-4-10-19-15)8-9-18(2)3/h5-6,11H,4,7-10,12,17H2,1-3H3.
What are the key properties of 2-[5-(aminomethyl)-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine?
2-[5-(aminomethyl)-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine has a molecular weight of 262.40 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 82246443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).